CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100537_t0 (553)

Formula C₁₀H₁₆N₅O₅P

MW 317.24

InChIKey TUKZYHNRKYFOMB-SKIFKZOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 0.6257

PSA 166.42

MR 74.3505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.11584

PM7_Total_Energy_ev -4028.47817

PM7_Electronic_Energy_ev -28388.11893

PM7_Dipole_Debye 5.65933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 283.34

PM7_COSMO_Volue_cubic_ang 337.83

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.300077525103367

OPENEYE_Name [1-[2-(2-amino-6-hydroxy-purin-9-yl)ethoxy]-1-methyl-ethyl]phosphonic acid

SMILES c1nc2c(n1CCOC(C)(C)P(=O)(O)O)nc(nc2O)N

Canonical_SMILES Nc1nc(O)c2c(n1)n(CCOC(P(=O)(O)O)(C)C)cn2

InChI 1/C10H16N5O5P/c1-10(2,21(17,18)19)20-4-3-15-5-12-6-7(15)13-9(11)14-8(6)16/h5H,3-4H2,1-2H3,(H2,17,18,19)(H3,11,13,14,16)/f/h16-18H,11H2

InChI_3D 1S/C10H16N5O5P/c1-10(2,21(17,18)19)20-4-3-15-5-12-6-7(15)13-9(11)14-8(6)16/h5H,3-4H2,1-2H3,(H2,17,18,19)(H3,11,13,14,16)

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,10,15,11,12,13,14,17,16,18,19,20,21/E:(1,2)(17,18,19)/F:6,7,8,9,1,2,3,4,5,10,15,11,12,13,14,17,18,19,16,20,21/E:(1,2)(17,18)/rA:37nCCCCCCCCCCNNNNNOOOOOPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s8;s6s7;d1s2;s3d5;d4s5;s1s3s8;s5;;s4;;;s9s10;s10d16s18s19;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s15;s15;s17;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.3707,-6.5817,0;4.0128,-5.3216,0;2.1348,-2.7774,0;2.4437,-3.7284,0;3.0617,-5.6306,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;2.4196,-6.8906,0;0,1,0;1.8016,-4.9885,0;1.1595,-6.2485,0;2.7527,-4.6795,0;2.1106,-5.9396,0;2.9178,-1.0115,0;3.8462,-6.4272,0;2.8951,-6.7361,0;3.5251,-7.0572,0;3.8583,-4.8461,0;4.1672,-5.7972,0;4.4883,-5.1671,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.9682,-3.8829,0;2.9193,-3.574,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;1.3126,-4.8845,0;1.0556,-6.7376,0;

Duplicates CHEMBL100537_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100537_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100537_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100537_t0.sdf

Formula	C₁₀H₁₆N₅O₅P
MW	317.24
InChIKey	TUKZYHNRKYFOMB-SKIFKZOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	0.6257
PSA	166.42
MR	74.3505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.11584
PM7_Total_Energy_ev	-4028.47817
PM7_Electronic_Energy_ev	-28388.11893
PM7_Dipole_Debye	5.65933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	283.34
PM7_COSMO_Volue_cubic_ang	337.83
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.300077525103367
OPENEYE_Name	[1-[2-(2-amino-6-hydroxy-purin-9-yl)ethoxy]-1-methyl-ethyl]phosphonic acid
SMILES	c1nc2c(n1CCOC(C)(C)P(=O)(O)O)nc(nc2O)N
Canonical_SMILES	Nc1nc(O)c2c(n1)n(CCOC(P(=O)(O)O)(C)C)cn2
InChI	1/C10H16N5O5P/c1-10(2,21(17,18)19)20-4-3-15-5-12-6-7(15)13-9(11)14-8(6)16/h5H,3-4H2,1-2H3,(H2,17,18,19)(H3,11,13,14,16)/f/h16-18H,11H2
InChI_3D	1S/C10H16N5O5P/c1-10(2,21(17,18)19)20-4-3-15-5-12-6-7(15)13-9(11)14-8(6)16/h5H,3-4H2,1-2H3,(H2,17,18,19)(H3,11,13,14,16)
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,10,15,11,12,13,14,17,16,18,19,20,21/E:(1,2)(17,18,19)/F:6,7,8,9,1,2,3,4,5,10,15,11,12,13,14,17,18,19,16,20,21/E:(1,2)(17,18)/rA:37nCCCCCCCCCCNNNNNOOOOOPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s8;s6s7;d1s2;s3d5;d4s5;s1s3s8;s5;;s4;;;s9s10;s10d16s18s19;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s15;s15;s17;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.3707,-6.5817,0;4.0128,-5.3216,0;2.1348,-2.7774,0;2.4437,-3.7284,0;3.0617,-5.6306,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;2.4196,-6.8906,0;0,1,0;1.8016,-4.9885,0;1.1595,-6.2485,0;2.7527,-4.6795,0;2.1106,-5.9396,0;2.9178,-1.0115,0;3.8462,-6.4272,0;2.8951,-6.7361,0;3.5251,-7.0572,0;3.8583,-4.8461,0;4.1672,-5.7972,0;4.4883,-5.1671,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.9682,-3.8829,0;2.9193,-3.574,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;-.433,1.25,0;1.3126,-4.8845,0;1.0556,-6.7376,0;
Duplicates	CHEMBL100537_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100537_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100537_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100537_t0.sdf